Geometry & MOs

Info

ID:	429733
PubChem CID:	135169784
Reduced:	ClOF3N9H19C24 (1)
Stoich.:	ABC3D9E19F24 (1)
Weight, g/mol:	478.147742
ΔH_f, kcal/mol:	3.68
Dipole, Da:	9.64
IP(EA), eV:	-9.3(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylisoquinolin-8-yl)-N-[5-methyl-6-(triazol-2-yl)pyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1C(CN1)C2=NC=C(C3=CC=CC=C32)N=C(/C(=C\N)/C(=O)NC4=CC(=C(N=C4)N5N=CC=N5)Cl)C(F)(F)F

DOS

IR

Vibrations